2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one

C23H26F3N3O — CID 44582489

IUPAC2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N3O/c24-23(25,26)19-6-3-7-20(17-19)28-15-13-27(14-16-28)10-4-11-29-12-9-18-5-1-2-8-21(18)22(29)30/h1-3,5-8,17H,4,9-16H2
InChIKeyLHDDOZPHQWBNGP-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.92
Rot. Bonds5

About 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one

2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44582489) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44582489
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N3O/c24-23(25,26)19-6-3-7-20(17-19)28-15-13-27(14-16-28)10-4-11-29-12-9-18-5-1-2-8-21(18)22(29)30/h1-3,5-8,17H,4,9-16H2
InChIKeyLHDDOZPHQWBNGP-UHFFFAOYSA-N
XLogP3.92
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one (CID 44582489) is 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is LHDDOZPHQWBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c24-23(25,26)19-6-3-7-20(17-19)28-15-13-27(14-16-28)10-4-11-29-12-9-18-5-1-2-8-21(18)22(29)30/h1-3,5-8,17H,4,9-16H2.
What are the key properties of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 417.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44582489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).